Structure of PDB 7ete Chain A Binding Site BS01

Receptor Information

>7ete Chain A (length=253) Species: 470 (Acinetobacter baumannii)

MVNTVNYFKQKLKTEQQIGMWVGLADGYCAEIAANVGYDWLLIDGEHAPN
DVRSILAQLQSIAAYPSQAVVRPVSGDVPLIKQLLDIGAQTLLIPMVESA
EQAELMVKATRYPPEGIRGVGAALARASRWNNISDYLQTADEQICLLVQV
ESKKGLDNLDEILNVDGVDGIFIGPADLSAALGYRGNPGHEFVQNIIVQT
IQKIRAAGKAAGILSADEKLAKQYLELGTEFVAVGVDTSLLMKSMKQLLS
KFK

Ligand information

• Ligand ID: JBU
• InChI: InChI=1S/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/t3-,5-/m1/s1
• InChIKey: WPAMZTWLKIDIOP-NQXXGFSBSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: C([C@H]([C@@H](CO)O)O)C(=O)C(=O)O
  CACTVS 3.385: OC[CH](O)[CH](O)CC(=O)C(O)=O
  CACTVS 3.385: OC[C@@H](O)[C@H](O)CC(=O)C(O)=O
  OpenEye OEToolkits 2.0.7: C(C(C(CO)O)O)C(=O)C(=O)O
• Formula: C6 H10 O6
• Name: (4R,5R)-4,5,6-tris(oxidanyl)-2-oxidanylidene-hexanoic acid
• ZINC: ZINC000001532569
• PDB chain: 7ete Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7ete Catalytic and structural insights into a stereospecific and thermostable Class II aldolase HpaI from Acinetobacter baumannii.
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): R72 G174 P175 A176 L214
• Binding residue (residue number reindexed from 1): R72 G174 P175 A176 L214
• Annotation score: 2

Enzymatic activity

• Enzyme Commision number: 4.1.2.52: 4-hydroxy-2-oxoheptanedioate aldolase.

Gene Ontology

Molecular Function

• GO:0003824 catalytic activity

Biological Process

• GO:0010124 phenylacetate catabolic process

External links

• PDB: RCSB:7ete, PDBe:7ete, PDBj:7ete
• PDBsum: 7ete
• PubMed: 34624314
• UniProt: A0A8I1ZEE8